2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(3,4-dimethoxyphenyl)acetamide

C14H15BrN4O5 — CID 1101530

IUPAC2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)Cn2nc([N+](=O)[O-])c(Br)c2C)cc1OC
InChIInChI=1S/C14H15BrN4O5/c1-8-13(15)14(19(21)22)17-18(8)7-12(20)16-9-4-5-10(23-2)11(6-9)24-3/h4-6H,7H2,1-3H3,(H,16,20)
InChIKeyAMCRMQJBXHSXSU-UHFFFAOYSA-N
MW399.20 g/mol
LogP2.52
Rot. Bonds6

About 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(3,4-dimethoxyphenyl)acetamide

2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(3,4-dimethoxyphenyl)acetamide (PubChem CID 1101530) has the molecular formula C14H15BrN4O5 and a molecular weight of 399.20 g/mol. Its IUPAC name is 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(3,4-dimethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(3,4-dimethoxyphenyl)acetamide
PubChem CID1101530
Molecular FormulaC14H15BrN4O5
Molecular Weight399.20 g/mol
Exact Mass398.02
IUPAC Name2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)Cn2nc([N+](=O)[O-])c(Br)c2C)cc1OC
InChIInChI=1S/C14H15BrN4O5/c1-8-13(15)14(19(21)22)17-18(8)7-12(20)16-9-4-5-10(23-2)11(6-9)24-3/h4-6H,7H2,1-3H3,(H,16,20)
InChIKeyAMCRMQJBXHSXSU-UHFFFAOYSA-N
XLogP2.52
TPSA108.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.20
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(3,4-dimethoxyphenyl)acetamide?
The IUPAC name of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(3,4-dimethoxyphenyl)acetamide (CID 1101530) is 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(3,4-dimethoxyphenyl)acetamide.
What is the SMILES notation for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(3,4-dimethoxyphenyl)acetamide?
The canonical SMILES for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(3,4-dimethoxyphenyl)acetamide is COc1ccc(NC(=O)Cn2nc([N+](=O)[O-])c(Br)c2C)cc1OC.
What is the InChIKey of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(3,4-dimethoxyphenyl)acetamide?
The InChIKey is AMCRMQJBXHSXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN4O5/c1-8-13(15)14(19(21)22)17-18(8)7-12(20)16-9-4-5-10(23-2)11(6-9)24-3/h4-6H,7H2,1-3H3,(H,16,20).
What are the key properties of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(3,4-dimethoxyphenyl)acetamide?
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(3,4-dimethoxyphenyl)acetamide has a molecular weight of 399.20 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(3,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 1101530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).